Details of the Drug

General Information of Drug (ID: DMRS82Q)

Drug Name

5-chloro-4-nitrothiophene-2-sulfonamide

Synonyms

5-chloro-4-nitrothiophene-2-sulfonamide; 61714-46-3; 2-Chloro-3-nitrothiophene-5-sulfonamide; CHEMBL1170927; 2-Thiophenesulfonamide,5-chloro-4-nitro-; 2-chloro-3-nitrothiophene-5-sulphonamide; C4H3ClN2O4S2; AC1MC43M; SCHEMBL1185703; AC1Q558E; CTK5B3617; DTXSID50370942; CKMLFNQCVNTKHN-UHFFFAOYSA-N; MolPort-000-153-347; ZINC4253283; 9258AB; SBB099627; BDBM50321449; AKOS016010801; MCULE-8003873982; 5-chloro-4-nitro-2-thiophenesulfonamide; AJ-49707; 5-chloro-4-nitro-thiophene-2-sulfonamide; DB-053977; KB-229486; FT-0640779

Indication

Disease Entry	ICD 11	Status	REF
Discovery agent	N.A.	Investigative	[1]

Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

242.7

Topological Polar Surface Area (xlogp)

1.3

Rotatable Bond Count (rotbonds)

1

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

6

Chemical Identifiers

Formula: C4H3ClN2O4S2
IUPAC Name: 5-chloro-4-nitrothiophene-2-sulfonamide
Canonical SMILES: C1=C(SC(=C1[N+](=O)[O-])Cl)S(=O)(=O)N
InChI: InChI=1S/C4H3ClN2O4S2/c5-4-2(7(8)9)1-3(12-4)13(6,10)11/h1H,(H2,6,10,11)
InChIKey: CKMLFNQCVNTKHN-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 2735782
CAS Number: 61714-46-3
TTD ID: D06CTS

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Plasmodium CDK Pfmrk (Malaria Pfmrk)	TTSFWA7	P90584_PLAFA	Inhibitor	[1]

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Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	Activity of substituted thiophene sulfonamides against malarial and mammalian cyclin dependent protein kinases, Bioorg. Med. Chem. Lett. 20(13):3863-3867 (2010).
2	A three-dimensional in silico pharmacophore model for inhibition of Plasmodium falciparum cyclin-dependent kinases and discovery of different class... J Med Chem. 2004 Oct 21;47(22):5418-26.
3	Selective inhibition of Pfmrk, a Plasmodium falciparum CDK, by antimalarial 1,3-diaryl-2-propenones. Bioorg Med Chem Lett. 2009 Apr 1;19(7):1982-5.
4	Novel molecular targets for antimalarial chemotherapy. Int J Antimicrob Agents. 2007 Jul;30(1):4-10.
5	Evaluation of broad spectrum protein kinase inhibitors to probe the architecture of the malarial cyclin dependent protein kinase Pfmrk. Bioorg Med Chem Lett. 2007 Sep 1;17(17):4961-6.